MDPI-ZINC03852224

MMsINC code: MMs02183747

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: OC(C(C(O)=O)(C)C)(C)C
• InChI: InChI=1/C7H14O3/c1-6(2,5(8)9)7(3,4)10/h10H,1-4H3,(H,8,9)

Potential Energy
Epot(MMFF94)=41.1089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.32372
• SlogP: 0.8681
• Reactive groups: 0

Topological Properties

• Globularity: 0.610891
• Sterimol/B1: 2.37842
• Sterimol/B2: 3.23224
• Sterimol/B3: 4.10555
• Sterimol/B4: 4.87141
• Sterimol/L: 8.25392

Surface and Volume Properties

• Accessible surface: 314.371
• Positive charged surface: 207.765
• Negative charged surface: 106.607
• Volume: 146.25
• Hydrophobic surface: 144.285
• Hydrophilic surface: 170.086

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1